5-fluoro-3-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 817996
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1[nH]c2c(c1C)cc(cc2)F)Cc1ccncc1
• InChI: InChI=1S/C21H21FN4O2/c1-13-17-10-15(22)2-4-18(17)25-20(13)21(28)26(11-14-6-8-23-9-7-14)12-16-3-5-19(27)24-16/h2,4,6-10,16,25H,3,5,11-12H2,1H3,(H,24,27)/t16-/m0/s1
• InChIKey: DKFAQQGHEKJGOV-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-3-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-3-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
• 别名: 5-fluoro-3-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.352698
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6519579
• LogD (pH = 7.4): 1.7599382
• Log P: 1.7615582
• 摩尔折射率: 103.5662 cm^3
• 极化性: 40.01452 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.85
• LOG S: -1.26
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5